USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 282 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 SER OG : rot 180:sc= -0.234 USER MOD Single : A 23 HIS :FLIP no HD1:sc= -0.299 F(o=-1.1,f=-0.3) USER MOD Single : A 24 ASN : amide:sc= -1.58! C(o=-1.6!,f=-1.3!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 127:sc= -0.306 (180deg=-1.35!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.00647 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.121 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HD1:sc= -0.434 X(o=-0.43,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 5.192 1.431 -3.161 1.00 1.44 N ATOM 181 CA SER A 13 6.100 0.243 -3.258 1.00 1.31 C ATOM 182 C SER A 13 5.824 -0.525 -4.571 1.00 1.40 C ATOM 183 O SER A 13 4.802 -0.331 -5.197 1.00 1.59 O ATOM 184 CB SER A 13 5.836 -0.679 -2.068 1.00 1.38 C ATOM 185 OG SER A 13 7.049 -0.651 -1.331 1.00 2.61 O ATOM 0 HA SER A 13 7.138 0.576 -3.252 1.00 1.31 H new ATOM 0 HB2 SER A 13 4.997 -0.325 -1.468 1.00 1.38 H new ATOM 0 HB3 SER A 13 5.591 -1.690 -2.394 1.00 1.38 H new ATOM 0 HG SER A 13 6.964 -1.223 -0.539 1.00 2.61 H new ATOM 191 N PRO A 14 6.753 -1.387 -4.963 1.00 1.60 N ATOM 192 CA PRO A 14 6.594 -2.182 -6.194 1.00 2.15 C ATOM 193 C PRO A 14 5.380 -3.117 -6.096 1.00 2.05 C ATOM 194 O PRO A 14 4.869 -3.580 -7.096 1.00 2.53 O ATOM 195 CB PRO A 14 7.880 -3.010 -6.305 1.00 2.57 C ATOM 196 CG PRO A 14 8.713 -2.750 -5.014 1.00 2.24 C ATOM 197 CD PRO A 14 8.011 -1.627 -4.232 1.00 1.58 C ATOM 0 HA PRO A 14 6.430 -1.542 -7.061 1.00 2.15 H new ATOM 0 HB2 PRO A 14 7.647 -4.070 -6.405 1.00 2.57 H new ATOM 0 HB3 PRO A 14 8.446 -2.723 -7.191 1.00 2.57 H new ATOM 0 HG2 PRO A 14 8.778 -3.655 -4.410 1.00 2.24 H new ATOM 0 HG3 PRO A 14 9.733 -2.462 -5.267 1.00 2.24 H new ATOM 0 HD2 PRO A 14 7.819 -1.924 -3.201 1.00 1.58 H new ATOM 0 HD3 PRO A 14 8.625 -0.727 -4.196 1.00 1.58 H new ATOM 205 N ALA A 15 4.946 -3.374 -4.891 1.00 1.58 N ATOM 206 CA ALA A 15 3.781 -4.293 -4.710 1.00 1.65 C ATOM 207 C ALA A 15 2.455 -3.532 -4.833 1.00 1.20 C ATOM 208 O ALA A 15 1.520 -4.009 -5.444 1.00 0.97 O ATOM 209 CB ALA A 15 3.868 -4.937 -3.327 1.00 1.85 C ATOM 0 H ALA A 15 5.342 -2.993 -4.032 1.00 1.58 H new ATOM 0 HA ALA A 15 3.812 -5.055 -5.488 1.00 1.65 H new ATOM 0 HB1 ALA A 15 3.022 -5.610 -3.185 1.00 1.85 H new ATOM 0 HB2 ALA A 15 4.797 -5.501 -3.246 1.00 1.85 H new ATOM 0 HB3 ALA A 15 3.847 -4.161 -2.562 1.00 1.85 H new ATOM 215 N ILE A 16 2.399 -2.366 -4.253 1.00 1.21 N ATOM 216 CA ILE A 16 1.134 -1.575 -4.323 1.00 0.90 C ATOM 217 C ILE A 16 0.609 -1.526 -5.764 1.00 1.24 C ATOM 218 O ILE A 16 -0.522 -1.152 -6.002 1.00 1.28 O ATOM 219 CB ILE A 16 1.400 -0.152 -3.817 1.00 0.88 C ATOM 220 CG1 ILE A 16 0.107 0.415 -3.225 1.00 0.77 C ATOM 221 CG2 ILE A 16 1.857 0.737 -4.979 1.00 1.04 C ATOM 222 CD1 ILE A 16 0.300 1.903 -2.932 1.00 0.80 C ATOM 0 H ILE A 16 3.163 -1.928 -3.739 1.00 1.21 H new ATOM 0 HA ILE A 16 0.380 -2.053 -3.698 1.00 0.90 H new ATOM 0 HB ILE A 16 2.181 -0.176 -3.057 1.00 0.88 H new ATOM 0 HG12 ILE A 16 -0.719 0.273 -3.922 1.00 0.77 H new ATOM 0 HG13 ILE A 16 -0.153 -0.118 -2.310 1.00 0.77 H new ATOM 0 HG21 ILE A 16 2.044 1.746 -4.613 1.00 1.04 H new ATOM 0 HG22 ILE A 16 2.773 0.331 -5.409 1.00 1.04 H new ATOM 0 HG23 ILE A 16 1.079 0.766 -5.742 1.00 1.04 H new ATOM 0 HD11 ILE A 16 -0.618 2.313 -2.510 1.00 0.80 H new ATOM 0 HD12 ILE A 16 1.115 2.031 -2.220 1.00 0.80 H new ATOM 0 HD13 ILE A 16 0.540 2.428 -3.857 1.00 0.80 H new ATOM 234 N ARG A 17 1.443 -1.905 -6.694 1.00 1.67 N ATOM 235 CA ARG A 17 1.006 -1.882 -8.121 1.00 2.03 C ATOM 236 C ARG A 17 0.336 -3.210 -8.494 1.00 1.90 C ATOM 237 O ARG A 17 -0.699 -3.226 -9.131 1.00 1.97 O ATOM 238 CB ARG A 17 2.227 -1.657 -9.012 1.00 2.52 C ATOM 239 CG ARG A 17 2.672 -0.195 -8.900 1.00 2.55 C ATOM 240 CD ARG A 17 4.194 -0.143 -8.748 1.00 4.04 C ATOM 241 NE ARG A 17 4.630 1.282 -8.704 1.00 4.20 N ATOM 242 CZ ARG A 17 5.811 1.605 -9.156 1.00 5.31 C ATOM 243 NH1 ARG A 17 6.866 1.234 -8.484 1.00 6.60 N ATOM 244 NH2 ARG A 17 5.897 2.290 -10.264 1.00 5.21 N ATOM 0 H ARG A 17 2.397 -2.226 -6.532 1.00 1.67 H new ATOM 0 HA ARG A 17 0.287 -1.076 -8.264 1.00 2.03 H new ATOM 0 HB2 ARG A 17 3.038 -2.320 -8.712 1.00 2.52 H new ATOM 0 HB3 ARG A 17 1.986 -1.898 -10.047 1.00 2.52 H new ATOM 0 HG2 ARG A 17 2.364 0.360 -9.786 1.00 2.55 H new ATOM 0 HG3 ARG A 17 2.193 0.279 -8.044 1.00 2.55 H new ATOM 0 HD2 ARG A 17 4.499 -0.658 -7.837 1.00 4.04 H new ATOM 0 HD3 ARG A 17 4.673 -0.658 -9.581 1.00 4.04 H new ATOM 0 HE ARG A 17 4.011 1.998 -8.324 1.00 4.20 H new ATOM 0 HH11 ARG A 17 6.759 0.701 -7.621 1.00 6.60 H new ATOM 0 HH12 ARG A 17 7.797 1.477 -8.822 1.00 6.60 H new ATOM 0 HH21 ARG A 17 5.050 2.564 -10.761 1.00 5.21 H new ATOM 0 HH22 ARG A 17 6.812 2.551 -10.632 1.00 5.21 H new ATOM 258 N ARG A 18 0.940 -4.294 -8.090 1.00 1.81 N ATOM 259 CA ARG A 18 0.350 -5.628 -8.415 1.00 1.70 C ATOM 260 C ARG A 18 -0.472 -6.147 -7.231 1.00 1.56 C ATOM 261 O ARG A 18 -0.589 -7.340 -7.030 1.00 2.00 O ATOM 262 CB ARG A 18 1.477 -6.612 -8.722 1.00 1.76 C ATOM 263 CG ARG A 18 2.041 -6.310 -10.112 1.00 1.85 C ATOM 264 CD ARG A 18 3.223 -7.243 -10.387 1.00 2.68 C ATOM 265 NE ARG A 18 3.599 -7.136 -11.825 1.00 2.45 N ATOM 266 CZ ARG A 18 4.574 -6.344 -12.175 1.00 2.51 C ATOM 267 NH1 ARG A 18 5.792 -6.812 -12.195 1.00 3.49 N ATOM 268 NH2 ARG A 18 4.299 -5.108 -12.494 1.00 2.39 N ATOM 0 H ARG A 18 1.808 -4.317 -7.554 1.00 1.81 H new ATOM 0 HA ARG A 18 -0.304 -5.529 -9.281 1.00 1.70 H new ATOM 0 HB2 ARG A 18 2.263 -6.530 -7.971 1.00 1.76 H new ATOM 0 HB3 ARG A 18 1.104 -7.635 -8.682 1.00 1.76 H new ATOM 0 HG2 ARG A 18 1.269 -6.448 -10.869 1.00 1.85 H new ATOM 0 HG3 ARG A 18 2.362 -5.270 -10.170 1.00 1.85 H new ATOM 0 HD2 ARG A 18 4.070 -6.975 -9.755 1.00 2.68 H new ATOM 0 HD3 ARG A 18 2.956 -8.271 -10.143 1.00 2.68 H new ATOM 0 HE ARG A 18 3.098 -7.678 -12.529 1.00 2.45 H new ATOM 0 HH11 ARG A 18 5.969 -7.783 -11.939 1.00 3.49 H new ATOM 0 HH12 ARG A 18 6.567 -6.206 -12.466 1.00 3.49 H new ATOM 0 HH21 ARG A 18 3.335 -4.777 -12.467 1.00 2.39 H new ATOM 0 HH22 ARG A 18 5.049 -4.474 -12.770 1.00 2.39 H new ATOM 282 N LEU A 19 -1.021 -5.235 -6.471 1.00 0.99 N ATOM 283 CA LEU A 19 -1.841 -5.648 -5.291 1.00 0.82 C ATOM 284 C LEU A 19 -3.335 -5.508 -5.605 1.00 0.73 C ATOM 285 O LEU A 19 -4.081 -6.464 -5.528 1.00 0.70 O ATOM 286 CB LEU A 19 -1.486 -4.756 -4.103 1.00 0.86 C ATOM 287 CG LEU A 19 -2.020 -5.394 -2.819 1.00 0.68 C ATOM 288 CD1 LEU A 19 -0.913 -6.227 -2.173 1.00 0.68 C ATOM 289 CD2 LEU A 19 -2.452 -4.291 -1.851 1.00 0.69 C ATOM 0 H LEU A 19 -0.939 -4.228 -6.614 1.00 0.99 H new ATOM 0 HA LEU A 19 -1.629 -6.691 -5.054 1.00 0.82 H new ATOM 0 HB2 LEU A 19 -0.405 -4.629 -4.038 1.00 0.86 H new ATOM 0 HB3 LEU A 19 -1.916 -3.763 -4.237 1.00 0.86 H new ATOM 0 HG LEU A 19 -2.872 -6.033 -3.052 1.00 0.68 H new ATOM 0 HD11 LEU A 19 -1.289 -6.684 -1.257 1.00 0.68 H new ATOM 0 HD12 LEU A 19 -0.595 -7.008 -2.864 1.00 0.68 H new ATOM 0 HD13 LEU A 19 -0.065 -5.584 -1.936 1.00 0.68 H new ATOM 0 HD21 LEU A 19 -2.833 -4.740 -0.934 1.00 0.69 H new ATOM 0 HD22 LEU A 19 -1.597 -3.658 -1.616 1.00 0.69 H new ATOM 0 HD23 LEU A 19 -3.234 -3.688 -2.312 1.00 0.69 H new ATOM 301 N LEU A 20 -3.738 -4.316 -5.952 1.00 0.87 N ATOM 302 CA LEU A 20 -5.179 -4.092 -6.270 1.00 0.89 C ATOM 303 C LEU A 20 -5.567 -4.835 -7.553 1.00 0.91 C ATOM 304 O LEU A 20 -6.480 -5.635 -7.558 1.00 0.93 O ATOM 305 CB LEU A 20 -5.421 -2.594 -6.457 1.00 1.17 C ATOM 306 CG LEU A 20 -5.633 -1.944 -5.088 1.00 1.10 C ATOM 307 CD1 LEU A 20 -5.110 -0.507 -5.128 1.00 1.60 C ATOM 308 CD2 LEU A 20 -7.128 -1.927 -4.765 1.00 0.72 C ATOM 0 H LEU A 20 -3.139 -3.494 -6.029 1.00 0.87 H new ATOM 0 HA LEU A 20 -5.788 -4.471 -5.449 1.00 0.89 H new ATOM 0 HB2 LEU A 20 -4.571 -2.136 -6.962 1.00 1.17 H new ATOM 0 HB3 LEU A 20 -6.293 -2.431 -7.090 1.00 1.17 H new ATOM 0 HG LEU A 20 -5.098 -2.509 -4.325 1.00 1.10 H new ATOM 0 HD11 LEU A 20 -5.258 -0.039 -4.155 1.00 1.60 H new ATOM 0 HD12 LEU A 20 -4.047 -0.513 -5.369 1.00 1.60 H new ATOM 0 HD13 LEU A 20 -5.651 0.056 -5.888 1.00 1.60 H new ATOM 0 HD21 LEU A 20 -7.284 -1.465 -3.790 1.00 0.72 H new ATOM 0 HD22 LEU A 20 -7.658 -1.356 -5.527 1.00 0.72 H new ATOM 0 HD23 LEU A 20 -7.508 -2.948 -4.747 1.00 0.72 H new ATOM 320 N ALA A 21 -4.865 -4.553 -8.615 1.00 1.19 N ATOM 321 CA ALA A 21 -5.182 -5.232 -9.908 1.00 1.49 C ATOM 322 C ALA A 21 -5.098 -6.754 -9.748 1.00 1.47 C ATOM 323 O ALA A 21 -5.403 -7.493 -10.663 1.00 1.87 O ATOM 324 CB ALA A 21 -4.183 -4.775 -10.969 1.00 1.67 C ATOM 0 H ALA A 21 -4.092 -3.888 -8.647 1.00 1.19 H new ATOM 0 HA ALA A 21 -6.195 -4.969 -10.210 1.00 1.49 H new ATOM 0 HB1 ALA A 21 -4.408 -5.266 -11.916 1.00 1.67 H new ATOM 0 HB2 ALA A 21 -4.255 -3.695 -11.095 1.00 1.67 H new ATOM 0 HB3 ALA A 21 -3.173 -5.038 -10.655 1.00 1.67 H new ATOM 330 N GLU A 22 -4.689 -7.190 -8.587 1.00 1.08 N ATOM 331 CA GLU A 22 -4.578 -8.662 -8.353 1.00 1.20 C ATOM 332 C GLU A 22 -5.823 -9.182 -7.626 1.00 1.22 C ATOM 333 O GLU A 22 -6.323 -10.247 -7.930 1.00 1.54 O ATOM 334 CB GLU A 22 -3.340 -8.938 -7.502 1.00 1.08 C ATOM 335 CG GLU A 22 -3.060 -10.444 -7.491 1.00 1.37 C ATOM 336 CD GLU A 22 -2.543 -10.875 -8.867 1.00 2.92 C ATOM 337 OE1 GLU A 22 -2.296 -9.981 -9.659 1.00 3.89 O ATOM 338 OE2 GLU A 22 -2.425 -12.076 -9.047 1.00 3.33 O ATOM 0 H GLU A 22 -4.429 -6.599 -7.797 1.00 1.08 H new ATOM 0 HA GLU A 22 -4.495 -9.172 -9.313 1.00 1.20 H new ATOM 0 HB2 GLU A 22 -2.481 -8.400 -7.903 1.00 1.08 H new ATOM 0 HB3 GLU A 22 -3.496 -8.578 -6.485 1.00 1.08 H new ATOM 0 HG2 GLU A 22 -2.325 -10.683 -6.723 1.00 1.37 H new ATOM 0 HG3 GLU A 22 -3.969 -10.992 -7.244 1.00 1.37 H new ATOM 345 N HIS A 23 -6.299 -8.419 -6.679 1.00 0.93 N ATOM 346 CA HIS A 23 -7.509 -8.857 -5.921 1.00 0.92 C ATOM 347 C HIS A 23 -8.772 -8.227 -6.519 1.00 0.99 C ATOM 348 O HIS A 23 -9.875 -8.610 -6.186 1.00 0.98 O ATOM 349 CB HIS A 23 -7.367 -8.424 -4.463 1.00 0.74 C ATOM 350 CG HIS A 23 -5.979 -8.813 -3.949 1.00 0.72 C ATOM 351 ND1 HIS A 23 -4.983 -8.023 -3.408 1.00 0.89 N flip ATOM 352 CD2 HIS A 23 -5.517 -9.979 -3.946 1.00 0.61 C flip ATOM 353 CE1 HIS A 23 -3.918 -8.800 -3.091 1.00 0.90 C flip ATOM 354 NE2 HIS A 23 -4.341 -10.007 -3.462 1.00 0.73 N flip ATOM 0 H HIS A 23 -5.908 -7.520 -6.399 1.00 0.93 H new ATOM 0 HA HIS A 23 -7.596 -9.942 -5.983 1.00 0.92 H new ATOM 0 HB2 HIS A 23 -7.510 -7.347 -4.377 1.00 0.74 H new ATOM 0 HB3 HIS A 23 -8.138 -8.898 -3.855 1.00 0.74 H new ATOM 0 HD2 HIS A 23 -6.049 -10.847 -4.307 1.00 0.61 H new ATOM 0 HE1 HIS A 23 -2.973 -8.515 -2.652 1.00 0.90 H new ATOM 0 HE2 HIS A 23 -3.785 -10.857 -3.369 1.00 0.73 H new ATOM 362 N ASN A 24 -8.582 -7.276 -7.394 1.00 1.11 N ATOM 363 CA ASN A 24 -9.760 -6.604 -8.023 1.00 1.27 C ATOM 364 C ASN A 24 -10.804 -6.248 -6.952 1.00 0.87 C ATOM 365 O ASN A 24 -11.616 -7.069 -6.572 1.00 0.54 O ATOM 366 CB ASN A 24 -10.376 -7.544 -9.066 1.00 1.65 C ATOM 367 CG ASN A 24 -9.462 -8.755 -9.261 1.00 1.13 C ATOM 368 OD1 ASN A 24 -8.438 -8.676 -9.910 1.00 2.37 O ATOM 369 ND2 ASN A 24 -9.794 -9.894 -8.716 1.00 1.22 N ATOM 0 H ASN A 24 -7.670 -6.936 -7.700 1.00 1.11 H new ATOM 0 HA ASN A 24 -9.435 -5.683 -8.507 1.00 1.27 H new ATOM 0 HB2 ASN A 24 -11.364 -7.869 -8.740 1.00 1.65 H new ATOM 0 HB3 ASN A 24 -10.509 -7.019 -10.012 1.00 1.65 H new ATOM 0 HD21 ASN A 24 -9.195 -10.711 -8.836 1.00 1.22 H new ATOM 0 HD22 ASN A 24 -10.652 -9.967 -8.170 1.00 1.22 H new ATOM 376 N LEU A 25 -10.751 -5.021 -6.491 1.00 1.06 N ATOM 377 CA LEU A 25 -11.723 -4.573 -5.442 1.00 0.77 C ATOM 378 C LEU A 25 -12.515 -3.358 -5.938 1.00 1.02 C ATOM 379 O LEU A 25 -12.107 -2.684 -6.863 1.00 1.47 O ATOM 380 CB LEU A 25 -10.950 -4.190 -4.181 1.00 0.94 C ATOM 381 CG LEU A 25 -10.079 -5.373 -3.744 1.00 1.33 C ATOM 382 CD1 LEU A 25 -9.256 -4.964 -2.520 1.00 1.60 C ATOM 383 CD2 LEU A 25 -10.972 -6.561 -3.375 1.00 1.43 C ATOM 0 H LEU A 25 -10.081 -4.314 -6.793 1.00 1.06 H new ATOM 0 HA LEU A 25 -12.418 -5.384 -5.226 1.00 0.77 H new ATOM 0 HB2 LEU A 25 -10.327 -3.316 -4.373 1.00 0.94 H new ATOM 0 HB3 LEU A 25 -11.642 -3.919 -3.384 1.00 0.94 H new ATOM 0 HG LEU A 25 -9.416 -5.658 -4.561 1.00 1.33 H new ATOM 0 HD11 LEU A 25 -8.634 -5.801 -2.204 1.00 1.60 H new ATOM 0 HD12 LEU A 25 -8.621 -4.116 -2.776 1.00 1.60 H new ATOM 0 HD13 LEU A 25 -9.927 -4.683 -1.708 1.00 1.60 H new ATOM 0 HD21 LEU A 25 -10.350 -7.401 -3.065 1.00 1.43 H new ATOM 0 HD22 LEU A 25 -11.634 -6.278 -2.557 1.00 1.43 H new ATOM 0 HD23 LEU A 25 -11.568 -6.851 -4.240 1.00 1.43 H new ATOM 395 N ASP A 26 -13.632 -3.106 -5.310 1.00 1.08 N ATOM 396 CA ASP A 26 -14.464 -1.939 -5.728 1.00 1.51 C ATOM 397 C ASP A 26 -14.180 -0.737 -4.822 1.00 1.44 C ATOM 398 O ASP A 26 -14.719 -0.631 -3.739 1.00 1.39 O ATOM 399 CB ASP A 26 -15.941 -2.316 -5.624 1.00 1.83 C ATOM 400 CG ASP A 26 -16.777 -1.310 -6.418 1.00 2.56 C ATOM 401 OD1 ASP A 26 -16.180 -0.346 -6.870 1.00 2.93 O ATOM 402 OD2 ASP A 26 -17.967 -1.561 -6.528 1.00 3.38 O ATOM 0 H ASP A 26 -14.003 -3.652 -4.532 1.00 1.08 H new ATOM 0 HA ASP A 26 -14.219 -1.672 -6.756 1.00 1.51 H new ATOM 0 HB2 ASP A 26 -16.099 -3.323 -6.010 1.00 1.83 H new ATOM 0 HB3 ASP A 26 -16.254 -2.322 -4.580 1.00 1.83 H new ATOM 407 N ALA A 27 -13.336 0.145 -5.286 1.00 1.47 N ATOM 408 CA ALA A 27 -13.005 1.346 -4.463 1.00 1.44 C ATOM 409 C ALA A 27 -14.290 2.020 -3.970 1.00 1.58 C ATOM 410 O ALA A 27 -14.257 2.851 -3.084 1.00 1.45 O ATOM 411 CB ALA A 27 -12.207 2.330 -5.315 1.00 1.87 C ATOM 0 H ALA A 27 -12.865 0.088 -6.189 1.00 1.47 H new ATOM 0 HA ALA A 27 -12.415 1.039 -3.599 1.00 1.44 H new ATOM 0 HB1 ALA A 27 -11.961 3.210 -4.721 1.00 1.87 H new ATOM 0 HB2 ALA A 27 -11.287 1.854 -5.655 1.00 1.87 H new ATOM 0 HB3 ALA A 27 -12.802 2.629 -6.178 1.00 1.87 H new ATOM 417 N SER A 28 -15.394 1.647 -4.556 1.00 1.96 N ATOM 418 CA SER A 28 -16.690 2.258 -4.136 1.00 2.29 C ATOM 419 C SER A 28 -17.004 1.886 -2.683 1.00 2.12 C ATOM 420 O SER A 28 -17.565 2.673 -1.945 1.00 2.30 O ATOM 421 CB SER A 28 -17.804 1.743 -5.046 1.00 2.66 C ATOM 422 OG SER A 28 -18.706 2.834 -5.141 1.00 3.52 O ATOM 0 H SER A 28 -15.457 0.953 -5.300 1.00 1.96 H new ATOM 0 HA SER A 28 -16.618 3.343 -4.214 1.00 2.29 H new ATOM 0 HB2 SER A 28 -17.419 1.458 -6.025 1.00 2.66 H new ATOM 0 HB3 SER A 28 -18.287 0.862 -4.625 1.00 2.66 H new ATOM 0 HG SER A 28 -19.460 2.586 -5.716 1.00 3.52 H new ATOM 428 N ALA A 29 -16.637 0.693 -2.303 1.00 1.85 N ATOM 429 CA ALA A 29 -16.907 0.254 -0.902 1.00 1.82 C ATOM 430 C ALA A 29 -15.855 0.833 0.048 1.00 1.49 C ATOM 431 O ALA A 29 -16.070 0.911 1.242 1.00 1.70 O ATOM 432 CB ALA A 29 -16.864 -1.272 -0.840 1.00 1.73 C ATOM 0 H ALA A 29 -16.166 0.008 -2.894 1.00 1.85 H new ATOM 0 HA ALA A 29 -17.890 0.612 -0.597 1.00 1.82 H new ATOM 0 HB1 ALA A 29 -17.060 -1.600 0.181 1.00 1.73 H new ATOM 0 HB2 ALA A 29 -17.622 -1.685 -1.506 1.00 1.73 H new ATOM 0 HB3 ALA A 29 -15.879 -1.621 -1.150 1.00 1.73 H new ATOM 438 N ILE A 30 -14.739 1.229 -0.502 1.00 1.09 N ATOM 439 CA ILE A 30 -13.663 1.804 0.359 1.00 0.75 C ATOM 440 C ILE A 30 -13.814 3.327 0.445 1.00 0.99 C ATOM 441 O ILE A 30 -14.490 3.934 -0.363 1.00 1.69 O ATOM 442 CB ILE A 30 -12.297 1.461 -0.251 1.00 0.49 C ATOM 443 CG1 ILE A 30 -12.255 -0.043 -0.610 1.00 0.30 C ATOM 444 CG2 ILE A 30 -11.173 1.811 0.749 1.00 0.37 C ATOM 445 CD1 ILE A 30 -12.766 -0.886 0.564 1.00 0.19 C ATOM 0 H ILE A 30 -14.526 1.181 -1.498 1.00 1.09 H new ATOM 0 HA ILE A 30 -13.740 1.383 1.362 1.00 0.75 H new ATOM 0 HB ILE A 30 -12.146 2.045 -1.159 1.00 0.49 H new ATOM 0 HG12 ILE A 30 -12.866 -0.230 -1.493 1.00 0.30 H new ATOM 0 HG13 ILE A 30 -11.235 -0.336 -0.860 1.00 0.30 H new ATOM 0 HG21 ILE A 30 -10.206 1.565 0.310 1.00 0.37 H new ATOM 0 HG22 ILE A 30 -11.208 2.876 0.977 1.00 0.37 H new ATOM 0 HG23 ILE A 30 -11.311 1.239 1.666 1.00 0.37 H new ATOM 0 HD11 ILE A 30 -12.730 -1.942 0.296 1.00 0.19 H new ATOM 0 HD12 ILE A 30 -12.138 -0.712 1.438 1.00 0.19 H new ATOM 0 HD13 ILE A 30 -13.794 -0.604 0.794 1.00 0.19 H new ATOM 457 N LYS A 31 -13.180 3.911 1.426 1.00 0.65 N ATOM 458 CA LYS A 31 -13.275 5.393 1.583 1.00 0.75 C ATOM 459 C LYS A 31 -12.063 6.072 0.936 1.00 0.52 C ATOM 460 O LYS A 31 -11.192 6.576 1.619 1.00 1.21 O ATOM 461 CB LYS A 31 -13.316 5.736 3.072 1.00 1.16 C ATOM 462 CG LYS A 31 -14.391 4.887 3.755 1.00 1.89 C ATOM 463 CD LYS A 31 -15.751 5.184 3.119 1.00 1.13 C ATOM 464 CE LYS A 31 -16.850 4.965 4.160 1.00 1.88 C ATOM 465 NZ LYS A 31 -16.663 5.884 5.318 1.00 2.20 N ATOM 0 H LYS A 31 -12.605 3.433 2.120 1.00 0.65 H new ATOM 0 HA LYS A 31 -14.182 5.749 1.094 1.00 0.75 H new ATOM 0 HB2 LYS A 31 -12.344 5.548 3.527 1.00 1.16 H new ATOM 0 HB3 LYS A 31 -13.532 6.796 3.207 1.00 1.16 H new ATOM 0 HG2 LYS A 31 -14.153 3.828 3.654 1.00 1.89 H new ATOM 0 HG3 LYS A 31 -14.420 5.107 4.822 1.00 1.89 H new ATOM 0 HD2 LYS A 31 -15.779 6.210 2.753 1.00 1.13 H new ATOM 0 HD3 LYS A 31 -15.913 4.535 2.259 1.00 1.13 H new ATOM 0 HE2 LYS A 31 -17.827 5.135 3.707 1.00 1.88 H new ATOM 0 HE3 LYS A 31 -16.833 3.930 4.503 1.00 1.88 H new ATOM 0 HZ1 LYS A 31 -17.544 6.410 5.490 1.00 2.20 H new ATOM 0 HZ2 LYS A 31 -16.420 5.331 6.164 1.00 2.20 H new ATOM 0 HZ3 LYS A 31 -15.895 6.554 5.109 1.00 2.20 H new ATOM 479 N GLY A 32 -12.034 6.073 -0.368 1.00 1.23 N ATOM 480 CA GLY A 32 -10.889 6.716 -1.073 1.00 1.87 C ATOM 481 C GLY A 32 -11.072 8.235 -1.116 1.00 2.67 C ATOM 482 O GLY A 32 -11.441 8.790 -2.133 1.00 3.29 O ATOM 0 H GLY A 32 -12.746 5.661 -0.971 1.00 1.23 H new ATOM 0 HA2 GLY A 32 -9.957 6.470 -0.565 1.00 1.87 H new ATOM 0 HA3 GLY A 32 -10.812 6.324 -2.087 1.00 1.87 H new ATOM 486 N THR A 33 -10.811 8.876 -0.009 1.00 2.77 N ATOM 487 CA THR A 33 -10.966 10.360 0.034 1.00 3.61 C ATOM 488 C THR A 33 -9.615 11.040 -0.205 1.00 3.84 C ATOM 489 O THR A 33 -9.457 12.219 0.044 1.00 4.21 O ATOM 490 CB THR A 33 -11.505 10.768 1.407 1.00 3.91 C ATOM 491 OG1 THR A 33 -10.591 10.198 2.339 1.00 3.58 O ATOM 492 CG2 THR A 33 -12.848 10.104 1.702 1.00 3.66 C ATOM 0 H THR A 33 -10.500 8.442 0.860 1.00 2.77 H new ATOM 0 HA THR A 33 -11.661 10.671 -0.746 1.00 3.61 H new ATOM 0 HB THR A 33 -11.617 11.851 1.456 1.00 3.91 H new ATOM 0 HG1 THR A 33 -10.872 10.420 3.251 1.00 3.58 H new ATOM 0 HG21 THR A 33 -13.200 10.417 2.685 1.00 3.66 H new ATOM 0 HG22 THR A 33 -13.574 10.400 0.945 1.00 3.66 H new ATOM 0 HG23 THR A 33 -12.729 9.021 1.687 1.00 3.66 H new ATOM 500 N GLY A 34 -8.667 10.281 -0.684 1.00 3.67 N ATOM 501 CA GLY A 34 -7.322 10.867 -0.945 1.00 3.87 C ATOM 502 C GLY A 34 -7.446 12.147 -1.772 1.00 4.70 C ATOM 503 O GLY A 34 -8.536 12.568 -2.108 1.00 5.18 O ATOM 0 H GLY A 34 -8.764 9.290 -0.904 1.00 3.67 H new ATOM 0 HA2 GLY A 34 -6.824 11.085 -0.000 1.00 3.87 H new ATOM 0 HA3 GLY A 34 -6.700 10.144 -1.474 1.00 3.87 H new ATOM 507 N VAL A 35 -6.326 12.741 -2.084 1.00 4.87 N ATOM 508 CA VAL A 35 -6.359 13.997 -2.889 1.00 5.69 C ATOM 509 C VAL A 35 -7.344 13.856 -4.055 1.00 5.89 C ATOM 510 O VAL A 35 -7.025 13.283 -5.076 1.00 6.51 O ATOM 511 CB VAL A 35 -4.960 14.276 -3.437 1.00 6.12 C ATOM 512 CG1 VAL A 35 -4.923 15.685 -4.032 1.00 6.77 C ATOM 513 CG2 VAL A 35 -3.945 14.186 -2.295 1.00 5.98 C ATOM 0 H VAL A 35 -5.397 12.415 -1.819 1.00 4.87 H new ATOM 0 HA VAL A 35 -6.683 14.821 -2.253 1.00 5.69 H new ATOM 0 HB VAL A 35 -4.715 13.545 -4.207 1.00 6.12 H new ATOM 0 HG11 VAL A 35 -3.927 15.888 -4.424 1.00 6.77 H new ATOM 0 HG12 VAL A 35 -5.652 15.759 -4.839 1.00 6.77 H new ATOM 0 HG13 VAL A 35 -5.164 16.413 -3.258 1.00 6.77 H new ATOM 0 HG21 VAL A 35 -2.945 14.384 -2.681 1.00 5.98 H new ATOM 0 HG22 VAL A 35 -4.192 14.922 -1.530 1.00 5.98 H new ATOM 0 HG23 VAL A 35 -3.975 13.187 -1.860 1.00 5.98 H new ATOM 523 N GLY A 36 -8.525 14.385 -3.873 1.00 5.51 N ATOM 524 CA GLY A 36 -9.542 14.291 -4.958 1.00 5.74 C ATOM 525 C GLY A 36 -10.134 12.882 -5.013 1.00 5.17 C ATOM 526 O GLY A 36 -11.253 12.693 -5.449 1.00 5.31 O ATOM 0 H GLY A 36 -8.826 14.873 -3.029 1.00 5.51 H new ATOM 0 HA2 GLY A 36 -10.335 15.019 -4.786 1.00 5.74 H new ATOM 0 HA3 GLY A 36 -9.085 14.538 -5.916 1.00 5.74 H new ATOM 530 N GLY A 37 -9.371 11.921 -4.570 1.00 4.69 N ATOM 531 CA GLY A 37 -9.875 10.519 -4.590 1.00 4.21 C ATOM 532 C GLY A 37 -8.723 9.540 -4.830 1.00 3.60 C ATOM 533 O GLY A 37 -8.887 8.534 -5.491 1.00 3.62 O ATOM 0 H GLY A 37 -8.429 12.044 -4.198 1.00 4.69 H new ATOM 0 HA2 GLY A 37 -10.365 10.289 -3.644 1.00 4.21 H new ATOM 0 HA3 GLY A 37 -10.625 10.407 -5.373 1.00 4.21 H new ATOM 537 N ARG A 38 -7.579 9.857 -4.286 1.00 3.17 N ATOM 538 CA ARG A 38 -6.405 8.954 -4.473 1.00 2.56 C ATOM 539 C ARG A 38 -6.494 7.765 -3.510 1.00 2.17 C ATOM 540 O ARG A 38 -6.171 7.882 -2.344 1.00 2.06 O ATOM 541 CB ARG A 38 -5.123 9.738 -4.198 1.00 2.25 C ATOM 542 CG ARG A 38 -3.917 8.871 -4.568 1.00 2.59 C ATOM 543 CD ARG A 38 -2.635 9.677 -4.350 1.00 2.09 C ATOM 544 NE ARG A 38 -1.483 8.914 -4.908 1.00 3.00 N ATOM 545 CZ ARG A 38 -1.174 7.754 -4.395 1.00 3.78 C ATOM 546 NH1 ARG A 38 -0.443 7.717 -3.314 1.00 3.98 N ATOM 547 NH2 ARG A 38 -1.606 6.671 -4.979 1.00 4.87 N ATOM 0 H ARG A 38 -7.406 10.692 -3.726 1.00 3.17 H new ATOM 0 HA ARG A 38 -6.399 8.579 -5.496 1.00 2.56 H new ATOM 0 HB2 ARG A 38 -5.115 10.661 -4.778 1.00 2.25 H new ATOM 0 HB3 ARG A 38 -5.074 10.022 -3.147 1.00 2.25 H new ATOM 0 HG2 ARG A 38 -3.902 7.968 -3.958 1.00 2.59 H new ATOM 0 HG3 ARG A 38 -3.988 8.552 -5.608 1.00 2.59 H new ATOM 0 HD2 ARG A 38 -2.714 10.649 -4.836 1.00 2.09 H new ATOM 0 HD3 ARG A 38 -2.484 9.864 -3.287 1.00 2.09 H new ATOM 0 HE ARG A 38 -0.941 9.295 -5.684 1.00 3.00 H new ATOM 0 HH11 ARG A 38 -0.123 8.585 -2.885 1.00 3.98 H new ATOM 0 HH12 ARG A 38 -0.192 6.820 -2.899 1.00 3.98 H new ATOM 0 HH21 ARG A 38 -2.175 6.739 -5.823 1.00 4.87 H new ATOM 0 HH22 ARG A 38 -1.374 5.756 -4.592 1.00 4.87 H new ATOM 561 N LEU A 39 -6.930 6.646 -4.020 1.00 2.08 N ATOM 562 CA LEU A 39 -7.045 5.439 -3.148 1.00 1.72 C ATOM 563 C LEU A 39 -5.661 5.036 -2.627 1.00 1.62 C ATOM 564 O LEU A 39 -4.770 4.733 -3.396 1.00 1.79 O ATOM 565 CB LEU A 39 -7.652 4.291 -3.970 1.00 1.68 C ATOM 566 CG LEU A 39 -7.635 2.987 -3.154 1.00 1.33 C ATOM 567 CD1 LEU A 39 -8.327 3.214 -1.807 1.00 0.80 C ATOM 568 CD2 LEU A 39 -8.396 1.907 -3.927 1.00 1.50 C ATOM 0 H LEU A 39 -7.209 6.514 -4.992 1.00 2.08 H new ATOM 0 HA LEU A 39 -7.686 5.660 -2.295 1.00 1.72 H new ATOM 0 HB2 LEU A 39 -8.675 4.538 -4.253 1.00 1.68 H new ATOM 0 HB3 LEU A 39 -7.089 4.158 -4.894 1.00 1.68 H new ATOM 0 HG LEU A 39 -6.604 2.675 -2.987 1.00 1.33 H new ATOM 0 HD11 LEU A 39 -8.314 2.289 -1.231 1.00 0.80 H new ATOM 0 HD12 LEU A 39 -7.802 3.993 -1.255 1.00 0.80 H new ATOM 0 HD13 LEU A 39 -9.359 3.522 -1.975 1.00 0.80 H new ATOM 0 HD21 LEU A 39 -8.389 0.978 -3.356 1.00 1.50 H new ATOM 0 HD22 LEU A 39 -9.425 2.229 -4.084 1.00 1.50 H new ATOM 0 HD23 LEU A 39 -7.916 1.743 -4.892 1.00 1.50 H new ATOM 580 N THR A 40 -5.512 5.042 -1.330 1.00 1.40 N ATOM 581 CA THR A 40 -4.191 4.663 -0.744 1.00 1.32 C ATOM 582 C THR A 40 -4.168 3.167 -0.410 1.00 1.19 C ATOM 583 O THR A 40 -4.975 2.406 -0.906 1.00 1.24 O ATOM 584 CB THR A 40 -3.960 5.474 0.533 1.00 1.36 C ATOM 585 OG1 THR A 40 -4.708 4.796 1.536 1.00 1.16 O ATOM 586 CG2 THR A 40 -4.582 6.864 0.436 1.00 1.60 C ATOM 0 H THR A 40 -6.237 5.289 -0.657 1.00 1.40 H new ATOM 0 HA THR A 40 -3.404 4.874 -1.468 1.00 1.32 H new ATOM 0 HB THR A 40 -2.891 5.568 0.724 1.00 1.36 H new ATOM 0 HG1 THR A 40 -4.606 5.262 2.392 1.00 1.16 H new ATOM 0 HG21 THR A 40 -4.398 7.410 1.361 1.00 1.60 H new ATOM 0 HG22 THR A 40 -4.137 7.404 -0.400 1.00 1.60 H new ATOM 0 HG23 THR A 40 -5.656 6.772 0.277 1.00 1.60 H new ATOM 594 N ARG A 41 -3.241 2.781 0.425 1.00 1.05 N ATOM 595 CA ARG A 41 -3.146 1.339 0.802 1.00 0.91 C ATOM 596 C ARG A 41 -3.855 1.090 2.137 1.00 0.92 C ATOM 597 O ARG A 41 -4.751 0.275 2.224 1.00 1.30 O ATOM 598 CB ARG A 41 -1.672 0.956 0.930 1.00 0.84 C ATOM 599 CG ARG A 41 -1.529 -0.560 0.774 1.00 0.97 C ATOM 600 CD ARG A 41 -0.051 -0.937 0.890 1.00 1.18 C ATOM 601 NE ARG A 41 0.057 -2.395 1.177 1.00 1.21 N ATOM 602 CZ ARG A 41 1.235 -2.929 1.349 1.00 1.60 C ATOM 603 NH1 ARG A 41 2.284 -2.153 1.348 1.00 2.15 N ATOM 604 NH2 ARG A 41 1.325 -4.220 1.515 1.00 2.29 N ATOM 0 H ARG A 41 -2.551 3.394 0.859 1.00 1.05 H new ATOM 0 HA ARG A 41 -3.626 0.734 0.032 1.00 0.91 H new ATOM 0 HB2 ARG A 41 -1.084 1.469 0.169 1.00 0.84 H new ATOM 0 HB3 ARG A 41 -1.285 1.272 1.899 1.00 0.84 H new ATOM 0 HG2 ARG A 41 -2.109 -1.073 1.540 1.00 0.97 H new ATOM 0 HG3 ARG A 41 -1.924 -0.878 -0.191 1.00 0.97 H new ATOM 0 HD2 ARG A 41 0.473 -0.696 -0.035 1.00 1.18 H new ATOM 0 HD3 ARG A 41 0.423 -0.361 1.685 1.00 1.18 H new ATOM 0 HE ARG A 41 -0.783 -2.971 1.238 1.00 1.21 H new ATOM 0 HH11 ARG A 41 2.175 -1.148 1.214 1.00 2.15 H new ATOM 0 HH12 ARG A 41 3.213 -2.552 1.481 1.00 2.15 H new ATOM 0 HH21 ARG A 41 0.482 -4.795 1.509 1.00 2.29 H new ATOM 0 HH22 ARG A 41 2.238 -4.654 1.651 1.00 2.29 H new ATOM 618 N GLU A 42 -3.439 1.801 3.150 1.00 0.67 N ATOM 619 CA GLU A 42 -4.070 1.623 4.481 1.00 0.65 C ATOM 620 C GLU A 42 -5.597 1.690 4.361 1.00 0.63 C ATOM 621 O GLU A 42 -6.312 1.244 5.236 1.00 0.79 O ATOM 622 CB GLU A 42 -3.566 2.729 5.407 1.00 0.65 C ATOM 623 CG GLU A 42 -4.479 3.956 5.297 1.00 2.51 C ATOM 624 CD GLU A 42 -3.747 5.179 5.854 1.00 2.87 C ATOM 625 OE1 GLU A 42 -3.604 5.219 7.065 1.00 2.52 O ATOM 626 OE2 GLU A 42 -3.372 6.003 5.037 1.00 3.84 O ATOM 0 H GLU A 42 -2.692 2.494 3.110 1.00 0.67 H new ATOM 0 HA GLU A 42 -3.805 0.647 4.887 1.00 0.65 H new ATOM 0 HB2 GLU A 42 -3.544 2.372 6.437 1.00 0.65 H new ATOM 0 HB3 GLU A 42 -2.544 3.000 5.142 1.00 0.65 H new ATOM 0 HG2 GLU A 42 -4.756 4.126 4.257 1.00 2.51 H new ATOM 0 HG3 GLU A 42 -5.403 3.787 5.850 1.00 2.51 H new ATOM 633 N ASP A 43 -6.062 2.248 3.278 1.00 0.68 N ATOM 634 CA ASP A 43 -7.536 2.355 3.082 1.00 0.71 C ATOM 635 C ASP A 43 -8.125 0.984 2.730 1.00 0.52 C ATOM 636 O ASP A 43 -9.226 0.658 3.126 1.00 0.67 O ATOM 637 CB ASP A 43 -7.819 3.337 1.945 1.00 0.80 C ATOM 638 CG ASP A 43 -7.960 4.748 2.519 1.00 0.96 C ATOM 639 OD1 ASP A 43 -7.245 5.022 3.467 1.00 0.75 O ATOM 640 OD2 ASP A 43 -8.778 5.473 1.974 1.00 2.14 O ATOM 0 H ASP A 43 -5.491 2.632 2.525 1.00 0.68 H new ATOM 0 HA ASP A 43 -7.996 2.710 4.005 1.00 0.71 H new ATOM 0 HB2 ASP A 43 -7.010 3.308 1.215 1.00 0.80 H new ATOM 0 HB3 ASP A 43 -8.732 3.052 1.422 1.00 0.80 H new ATOM 645 N VAL A 44 -7.375 0.212 1.992 1.00 0.23 N ATOM 646 CA VAL A 44 -7.875 -1.139 1.600 1.00 0.17 C ATOM 647 C VAL A 44 -7.587 -2.158 2.711 1.00 0.39 C ATOM 648 O VAL A 44 -8.257 -3.165 2.822 1.00 0.54 O ATOM 649 CB VAL A 44 -7.169 -1.575 0.317 1.00 0.25 C ATOM 650 CG1 VAL A 44 -7.667 -2.964 -0.087 1.00 0.53 C ATOM 651 CG2 VAL A 44 -7.494 -0.580 -0.798 1.00 0.48 C ATOM 0 H VAL A 44 -6.447 0.454 1.646 1.00 0.23 H new ATOM 0 HA VAL A 44 -8.952 -1.090 1.439 1.00 0.17 H new ATOM 0 HB VAL A 44 -6.092 -1.605 0.482 1.00 0.25 H new ATOM 0 HG11 VAL A 44 -7.165 -3.278 -1.002 1.00 0.53 H new ATOM 0 HG12 VAL A 44 -7.448 -3.675 0.710 1.00 0.53 H new ATOM 0 HG13 VAL A 44 -8.743 -2.930 -0.257 1.00 0.53 H new ATOM 0 HG21 VAL A 44 -6.993 -0.886 -1.716 1.00 0.48 H new ATOM 0 HG22 VAL A 44 -8.571 -0.557 -0.963 1.00 0.48 H new ATOM 0 HG23 VAL A 44 -7.150 0.414 -0.511 1.00 0.48 H new ATOM 661 N GLU A 45 -6.596 -1.871 3.510 1.00 0.43 N ATOM 662 CA GLU A 45 -6.248 -2.814 4.615 1.00 0.65 C ATOM 663 C GLU A 45 -7.500 -3.191 5.414 1.00 0.65 C ATOM 664 O GLU A 45 -7.865 -4.347 5.491 1.00 0.66 O ATOM 665 CB GLU A 45 -5.236 -2.142 5.543 1.00 0.90 C ATOM 666 CG GLU A 45 -4.892 -3.101 6.686 1.00 1.37 C ATOM 667 CD GLU A 45 -3.534 -2.715 7.276 1.00 1.30 C ATOM 668 OE1 GLU A 45 -2.551 -3.181 6.724 1.00 0.82 O ATOM 669 OE2 GLU A 45 -3.557 -1.977 8.248 1.00 2.42 O ATOM 0 H GLU A 45 -6.016 -1.034 3.449 1.00 0.43 H new ATOM 0 HA GLU A 45 -5.821 -3.721 4.187 1.00 0.65 H new ATOM 0 HB2 GLU A 45 -4.335 -1.878 4.989 1.00 0.90 H new ATOM 0 HB3 GLU A 45 -5.648 -1.215 5.941 1.00 0.90 H new ATOM 0 HG2 GLU A 45 -5.662 -3.058 7.456 1.00 1.37 H new ATOM 0 HG3 GLU A 45 -4.864 -4.127 6.320 1.00 1.37 H new ATOM 676 N LYS A 46 -8.132 -2.206 5.992 1.00 0.69 N ATOM 677 CA LYS A 46 -9.360 -2.490 6.795 1.00 0.73 C ATOM 678 C LYS A 46 -10.336 -3.360 5.994 1.00 0.42 C ATOM 679 O LYS A 46 -11.302 -3.866 6.529 1.00 0.41 O ATOM 680 CB LYS A 46 -10.036 -1.168 7.158 1.00 0.90 C ATOM 681 CG LYS A 46 -10.755 -0.617 5.924 1.00 2.86 C ATOM 682 CD LYS A 46 -11.019 0.877 6.124 1.00 3.49 C ATOM 683 CE LYS A 46 -12.017 1.354 5.067 1.00 5.41 C ATOM 684 NZ LYS A 46 -13.413 1.060 5.499 1.00 6.13 N ATOM 0 H LYS A 46 -7.856 -1.225 5.945 1.00 0.69 H new ATOM 0 HA LYS A 46 -9.077 -3.027 7.700 1.00 0.73 H new ATOM 0 HB2 LYS A 46 -10.747 -1.320 7.971 1.00 0.90 H new ATOM 0 HB3 LYS A 46 -9.295 -0.452 7.512 1.00 0.90 H new ATOM 0 HG2 LYS A 46 -10.148 -0.776 5.033 1.00 2.86 H new ATOM 0 HG3 LYS A 46 -11.694 -1.147 5.768 1.00 2.86 H new ATOM 0 HD2 LYS A 46 -11.414 1.059 7.124 1.00 3.49 H new ATOM 0 HD3 LYS A 46 -10.088 1.438 6.042 1.00 3.49 H new ATOM 0 HE2 LYS A 46 -11.898 2.425 4.903 1.00 5.41 H new ATOM 0 HE3 LYS A 46 -11.813 0.861 4.116 1.00 5.41 H new ATOM 0 HZ1 LYS A 46 -14.078 1.390 4.771 1.00 6.13 H new ATOM 0 HZ2 LYS A 46 -13.526 0.035 5.633 1.00 6.13 H new ATOM 0 HZ3 LYS A 46 -13.610 1.550 6.395 1.00 6.13 H new ATOM 698 N HIS A 47 -10.064 -3.514 4.727 1.00 0.37 N ATOM 699 CA HIS A 47 -10.970 -4.346 3.881 1.00 0.08 C ATOM 700 C HIS A 47 -10.534 -5.814 3.917 1.00 0.40 C ATOM 701 O HIS A 47 -11.356 -6.706 3.989 1.00 0.61 O ATOM 702 CB HIS A 47 -10.915 -3.834 2.443 1.00 0.31 C ATOM 703 CG HIS A 47 -12.237 -4.151 1.743 1.00 0.39 C ATOM 704 ND1 HIS A 47 -13.370 -3.814 2.160 1.00 0.44 N ATOM 705 CD2 HIS A 47 -12.471 -4.832 0.562 1.00 0.50 C ATOM 706 CE1 HIS A 47 -14.288 -4.206 1.373 1.00 0.51 C ATOM 707 NE2 HIS A 47 -13.806 -4.867 0.323 1.00 0.55 N ATOM 0 H HIS A 47 -9.264 -3.106 4.244 1.00 0.37 H new ATOM 0 HA HIS A 47 -11.987 -4.274 4.266 1.00 0.08 H new ATOM 0 HB2 HIS A 47 -10.734 -2.759 2.434 1.00 0.31 H new ATOM 0 HB3 HIS A 47 -10.087 -4.301 1.910 1.00 0.31 H new ATOM 0 HD2 HIS A 47 -11.711 -5.267 -0.070 1.00 0.50 H new ATOM 0 HE1 HIS A 47 -15.340 -4.023 1.538 1.00 0.51 H new ATOM 0 HE2 HIS A 47 -14.309 -5.289 -0.457 1.00 0.55 H new ATOM 715 N LEU A 48 -9.249 -6.034 3.867 1.00 0.51 N ATOM 716 CA LEU A 48 -8.744 -7.440 3.895 1.00 0.85 C ATOM 717 C LEU A 48 -8.643 -7.936 5.341 1.00 1.37 C ATOM 718 O LEU A 48 -9.595 -7.863 6.093 1.00 1.72 O ATOM 719 CB LEU A 48 -7.365 -7.490 3.239 1.00 0.54 C ATOM 720 CG LEU A 48 -7.482 -7.035 1.782 1.00 0.40 C ATOM 721 CD1 LEU A 48 -6.220 -6.266 1.390 1.00 0.52 C ATOM 722 CD2 LEU A 48 -7.622 -8.264 0.882 1.00 0.34 C ATOM 0 H LEU A 48 -8.532 -5.311 3.809 1.00 0.51 H new ATOM 0 HA LEU A 48 -9.436 -8.082 3.351 1.00 0.85 H new ATOM 0 HB2 LEU A 48 -6.669 -6.847 3.778 1.00 0.54 H new ATOM 0 HB3 LEU A 48 -6.964 -8.503 3.285 1.00 0.54 H new ATOM 0 HG LEU A 48 -8.354 -6.392 1.667 1.00 0.40 H new ATOM 0 HD11 LEU A 48 -6.300 -5.940 0.353 1.00 0.52 H new ATOM 0 HD12 LEU A 48 -6.109 -5.395 2.036 1.00 0.52 H new ATOM 0 HD13 LEU A 48 -5.350 -6.913 1.501 1.00 0.52 H new ATOM 0 HD21 LEU A 48 -7.706 -7.946 -0.157 1.00 0.34 H new ATOM 0 HD22 LEU A 48 -6.745 -8.901 0.997 1.00 0.34 H new ATOM 0 HD23 LEU A 48 -8.515 -8.822 1.164 1.00 0.34 H new